Dear Behera, Change your energy scale in your input file, you will get the answer.
Altaf Ur Rahman Department of Physics Quaid-i-Azam University Islamabad Pakistan On Sun, Nov 6, 2016 at 10:56 AM, Mr. Sushant Kumar Behera < [email protected]> wrote: > Dear Giovanni, > > I have followed the same method suggested by you. Still, there is no > change. I got the same band pattern as earlier. > > Thanking You. > > Sushant > > > > nbnd=20 corresponds exactly to twice the number of occupied bands in the > > NSoC case, > > because you have 4 P atoms times 5 electrons. However, the number of > bands > > is doubled > > in the SoC case (two-component spinor even in absence of magnetisation), > > so nbnd=20 corresponds to exactly the number of occupied bands. You > should > > set > > nbnd=40 to compute the same bands as in the NSoC case. > > > > Giovanni > > > >> On 4 Nov 2016, at 16:21, Mr. Sushant Kumar Behera > >> <[email protected]> wrote: > >> > >> Dear All, > >> > >> I want to study the effect of spin-orbit coupling in band structure of > >> phosphorene. I have calculated band structure for Phosphorene using PBE > >> functional with PAW PS (P.pbe-n-kjpaw_psl.0.1.UPF) in case of non-spin > >> orbit coupling (NSoC)and PBE functional and relativistic PAW PS > >> (P.rel-pbe-n-kjpaw_psl.0.1.UPF) for spin-orbit coupling (SoC) case. I > >> have > >> taken 9*9*1 M-K k-point mesh for SCF calculation and put Gamma-K-M-Gamma > >> k-point path for band structure calculation. I did not get any error > >> during calculation. But, My band structure pattern are completely > >> different in both the cases. In case of SoC, there is no band in > >> conduction band, all are in valency band. I have attached my input files > >> for both the cases with the .ps file of bands. I have also tested with > >> both LDA and PBE cases in SoC to find the difference. I am using a > >> cluster > >> system with 6 nodes and 24 cores per node. I am wondering about the > >> reason > >> why I got this type of bands in both the cases. > >> > >> I will appreciate all valuable comments. > >> > >> Thanking in advance > >> > >> -- > >> With Regards > >> > >> Sushant Kumar Behera > >> INSPIRE Fellow > >> Advanced Functional Material Laboratory > >> Deaprtment of Physics > >> Tezpur University > >> Tezpur, India 784028 > >> email: [email protected] > >> Phone: +91-3712-275578 (Lab) > >> Cell: +91-8473848729 (Mob) > >> http://www.tezu.ernet.in/dphy/afml/index.php > >> > >> > >> ___________________ > >> D I S C L A I M E R > >> This e-mail may contain privileged information and is intended solely > >> for > >> the individual named. If you are not the named addressee you should not > >> disseminate, distribute or copy this e-mail. Please notify the sender > >> immediately by e-mail if you have received this e-mail in error and > >> destroy it from your system. Though considerable effort has been made to > >> deliver error free e-mail messages but it can not be guaranteed to be > >> secure > >> or error-free as information could be intercepted, corrupted, lost, > >> destroyed, > >> delayed, or may contain viruses. The recipient must verify the integrity > >> of > >> this e-mail > >> message.<nsoc.scf.in><nsoc.band.in><soc.band.in><soc.bands.ps>< > nsoc.bands.ps>_______________________________________________ > >> Pw_forum mailing list > >> [email protected] > >> http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > > > > Giovanni Cantele, PhD > > CNR-SPIN > > c/o Dipartimento di Fisica > > Universita' di Napoli "Federico II" > > Complesso Universitario M. S. Angelo - Ed. 6 > > Via Cintia, I-80126, Napoli, Italy > > e-mail: [email protected] > > Phone: +39 081 676910 > > Skype contact: giocan74 > > > > ResearcherID: http://www.researcherid.com/rid/A-1951-2009 > > Web page: http://people.na.infn.it/~cantele > __________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > ___________________ > D I S C L A I M E R > This e-mail may contain privileged information and is intended solely for > the individual named. If you are not the named addressee you should not > disseminate, distribute or copy this e-mail. Please notify the sender > immediately by e-mail if you have received this e-mail in error and > destroy it from your system. Though considerable effort has been made to > deliver error free e-mail messages but it can not be guaranteed to be > secure > or error-free as information could be intercepted, corrupted, lost, > destroyed, > delayed, or may contain viruses. The recipient must verify the integrity of > this e-mail message. > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
